Molecule card · MolClass #24711
4341-1137
4341-1137: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4341-1137Compound aggregation · compound_name
- MolClass ID
- 24711
- InChIKey
- OVBHIZGVEFQJIW-PTNGSMBKSA-N
- Canonical SMILES
- COc1ccc(cc1)c2nc4n(n2)C(=O)C(=Cc3ccccc3)S4
- Standard InChI
- InChI=1S/C18H13N3O2S/c1-23-14-9-7-13(8-10-14)16-19-18-21(20-16)17(22)15(24-18)11-12-5-3-2-4-6-12/h2-11H,1H3/b15-11-
- Stored Murcko scaffold
- n1c(nn2[CH]C(Sc12)=Cc3ccccc3)-c4ccccc4
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.808
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound aggregation
Dataset #16 · 4341-1137